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Chemical ID: 4690860
Chemical ID:
4690860
Name [?]:
4-[2-cyano-2-(2-thienyl)vinyl]aminobenzoic acid
SMILES [?]:
c1cc(sc1)C(=CNc2ccc(cc2)C(=O)O)C#N
InChi [?]:
InChI=1/C14H10N2O2S/c15-8-11(13-2-1-7-19-13)9-16-12-5-3-10(4-6-12)14(17)18/h1-7,9,16H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,11,13,10,14,5,18,7,12,6,9,3,15,19,8,16,17,4/E:(3,4)(5,6)(17,18)/rA:19nCCCSCCCNCCCCCCCOOCN/rB:s1;d2;s3;d1s4;s3;w6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s6;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10N2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53308 |
Area: | 481.049 |
Solvation: | -2.49314 |
Coulombic: | -43.3732 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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